Optical saturation driven by exciton confinement in molecular-chains: a TDDFT study
| dc.creator | Varsano, Daniele | |
| dc.creator | Marini, Andrea | |
| dc.creator | Rubio, Angel | |
| dc.date | 2007-10-10 | |
| dc.date.accessioned | 2026-07-07T08:35:30Z | |
| dc.date.available | 2026-07-07T08:35:30Z | |
| dc.description | We have identified excitonic confinement in one-dimensional molecular chains (i.e. polyacetylene and H$_2$) as the main driving force for the saturation of the chain polarizability as a function of the number of molecular units. This conclusion is based on first principles time--dependent density functional theory calculations performed with a new derived exchange--correlation kernel. The failure of simple local and semi--local functionals is shown to be related to the lack of memory effects, spatial ultranonlocality, and self--interaction corrections. These effects get smaller as the gap of the system reduces, in which case such simple approximations do perform better. | |
| dc.identifier | https://arxiv.org/abs/0710.2057 | |
| dc.identifier | http://arxiv.org/abs/0710.2057 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/139765 | |
| dc.subject | Materials Science | |
| dc.title | Optical saturation driven by exciton confinement in molecular-chains: a TDDFT study | |
| dc.type | text |